Mathematical Libraries on JUQUEEN. JSC Training Course

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1 Mitglied der Helmholtz-Gemeinschaft Mathematical Libraries on JUQUEEN JSC Training Course May 10, 2012

2 Outline General Informations Sequential Libraries, planned Parallel Libraries and Application Systems: Threaded Libraries MPI parallel Libraries, planned Further Information May 10, 2012 Folie 2

3 General Informations JUQUEEN (I) All libraries as modules in /bgsys/local/name module avail lists names of available libraries module help name tells how to use library module load name sets environment variables for L$(*_LIB) and I$(*_INCLUDE) to include in makefile Link sequence important,.o always before the libraries, sometimes double linking necessary May 10, 2012 Folie 3

4 General Informations JUQUEEN (II) First all libraries will be compiled with -O3 -qstrict -g qsimd=noauto Additional version compiled without -g will be added Perhaps later on versions with simd, too See module avail for available versions Only the most recent versions will be installed May 10, 2012 Folie 4

5 Sequential Libraries and Packages (I) Vendor specific libraries ESSL (Engineering and Scientific Subroutine Library) version 5.1 in /opt/ibmmath/essl/5.1/lib64 Public domain Software, planned LAPACK (Linear Algebra PACKage) ARPACK (Arnoldi PACKage) GSL (Gnu Scientific Library) GMP (Gnu Multiple Precision Arithmetic Library) May 10, 2012 Folie 5

6 Contents of ESSL Version 5.1 BLAS level 1-3 and additional vector, matrix-vector, and matrix-matrix operations Sparse vector and matrix operations LAPACK computational routines for linear equation systems and eigensystems Banded linear system solvers Linear Least Squares Fast Fourier Transforms May 10, 2012 Folie 6

7 Numerical Quadrature Random Number Generation Interpolation All routines are thread-save, i.e. can be used within OpenMP threads For further information see IBM Engineering and Scientific Subroutine Library for Linux on POWER V5.1: Guide and Reference SystemDependentLibraries/ESSL.html Guide and Reference May 10, 2012 Folie 7

8 Usage of ESSL Compilation and linking of program name.f calling ESSL routines mpixlf90_r name.f -L/opt/ibmmath/essl/5.1/lib64 lesslbg Compilation and linking of program name.c calling ESSL routines not yet tested May 10, 2012 Folie 8

9 Lapack (I) Public domain version 3.3 on JUQUEEN Must be used together with ESSL (or ESSLsmp) Some routines already in ESSL Attention, some calling sequences are different! May 10, 2012 Folie 9

10 Lapack (II) Compilation and linking of FORTRAN program name.f calling LAPACK routines JUQUEEN: module load lapack/3.3.0_g mpixlf77_r name.f -L/opt/ibmmath/essl/5.1/lib64 [-lessl[smp]bg] -L$(LAPACK_LIB) llapack lessl[smp]bg ESSL must be linked after LAPACK to resolve references May 10, 2012 Folie 10

11 Other sequential libraries ARPACK, ARnoldi PACKage, Version 2.1 To be installed soon GSL, GNU Scientific Library To be installed soon GMP GNU Multiple Precision Library To be installed soon May 10, 2012 Folie 11

12 Parallel Libraries and Systems Threaded Parallelism ESSLsmp 5.1 (JUQUEEN) Usage: mpixlf90_r name.f -L/opt/ibmmath/essl/5.1/lib64 -lesslsmpbg May 10, 2012 Folie 12

13 Parallel Libraries MPI Parallelism, all planned ScaLAPACK (Scalable Linear Algebra PACKage) FFTW (Fastest Fourier Transform of the West) MUMPS (Multifrontal Massively Parallel sparse direct Solver) ParMETIS (Parallel Graph Partitioning) hypre (high performance preconditioners) PARPACK (Parallel ARPACK) May 10, 2012 Folie 13

14 MPI Parallelism (II) Status of ScaLAPACK BLACS now part of ScaLAPACK, but LAPACK and BLAS have to be linked seperately LAPACK already installed, BLAS from essl, srotm and drotm are missing, will be put into liblapack.a ScaLAPACK compiled and installed, but tests give error with MPI Executables from DD1 run without error newly linked executables with all.o-files from DD1 run into error May 10, 2012 Folie 14

15 MPI Parallelism (III) SPRNG (Scalable Parallel Random Number Generator) sundials (Suite of Nonlinear and Differential/ALgebraic equation solvers) Parallel Systems, MPI Parallelism PETSc, toolkit for partial differential equations May 10, 2012 Folie 15

16 Further Information JUQUEEN_node.html Software/Software_node.html May 10, 2012 Folie 16

17 JSC People I.Gutheil: Parallel basic libraries, JUQUEEN Software: May 10, 2012 Folie 17